3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid

C23H19F2NO3 — CID 84559768

IUPAC3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2NO3/c1-2-16-7-3-4-9-21(16)26(14-15-6-5-8-18(12-15)23(28)29)22(27)17-10-11-19(24)20(25)13-17/h3-13H,2,14H2,1H3,(H,28,29)
InChIKeyMLJPTXKLQODUMJ-UHFFFAOYSA-N
MW395.41 g/mol
LogP5.07
Rot. Bonds6

About 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid

3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid (PubChem CID 84559768) has the molecular formula C23H19F2NO3 and a molecular weight of 395.41 g/mol. Its IUPAC name is 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
PubChem CID84559768
Molecular FormulaC23H19F2NO3
Molecular Weight395.41 g/mol
Exact Mass395.13
IUPAC Name3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid
SMILESCCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C23H19F2NO3/c1-2-16-7-3-4-9-21(16)26(14-15-6-5-8-18(12-15)23(28)29)22(27)17-10-11-19(24)20(25)13-17/h3-13H,2,14H2,1H3,(H,28,29)
InChIKeyMLJPTXKLQODUMJ-UHFFFAOYSA-N
XLogP5.07
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.41
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The IUPAC name of 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid (CID 84559768) is 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid.
What is the SMILES notation for 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The canonical SMILES for 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid is CCc1ccccc1N(Cc1cccc(C(=O)O)c1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
The InChIKey is MLJPTXKLQODUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2NO3/c1-2-16-7-3-4-9-21(16)26(14-15-6-5-8-18(12-15)23(28)29)22(27)17-10-11-19(24)20(25)13-17/h3-13H,2,14H2,1H3,(H,28,29).
What are the key properties of 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid?
3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid has a molecular weight of 395.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-(3,4-difluorobenzoyl)-2-ethylanilino)methyl]benzoic acid is sourced from PubChem (CID 84559768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).